humulene oxide I
 
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IUPAC name :(4E,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene
InChI :InChI=1/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+/t13-,15-/m1/s1
InChIKey :RKQDKXOBRXTSFS-OMAPIACZBY
SMILES :C/C/1=C\CCC2([C@H](O2)CC(\C=C\C1)(C)C)C
cas number :19888-33-6
molar refractivity :68.22 ± 0.3 cm3
parachor :554.1 ± 6.0 cm3
index of refraction :1.474 ± 0.02
surface tension :27.1 ± 3.0 dyne/cm
density :0.907 ± 0.06 g/cm3
polarizability :27.04 ± 0.5 10-24cm3
xlogp : 4.50
molecular weight : 220.3504600
formula :C15 H24 O
 
 
export tariff code :unspecified
fda reg :unspecified
 

organoleptics :
odor strength :medium
odor description :
at 100.00 %.  
herbal

properties :
appearence :colorless to pale yellow clear liquid
assay : 90.00 to 100.00 %   
Food Chemicals Codex Listed :No
boiling point : 282.00 to 283.00 °C. @ 760.00 mm Hg
logp : 4.85

safety :
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
flash point ( Deg. F. ) : 251.00  °F.  TCC  ( 121.67 °C. )
recommendation for humulene oxide I usage levels up to :
  2.0000 % in the fragrance concentrate.

safety references :
EPI System :view
 
 
 (4E,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene
chemidplus :19888-33-6
EPA Substance Registry Services :19888-33-6
NLM Chemical Carcinogenesis Research Information System :19888-33-6
NLM Developmental and Reproductive Toxicity :19888-33-6
NLM Env. Mutagen Info. Center :19888-33-6
NLM GENetic TOXicology :19888-33-6

references :
 (4E,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene
pubchem :39292208

other :
synonyms :
2,3-epoxy-6,9-humuladiene
 humulene epoxide
 humulene epoxide I
 humulene oxide
 humulene oxide I
(1R,4E,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo(9.1.0)dodeca-4,7-diene

soluble in :
 alcohol

insoluble in :
 water

natural occurrence in :
data pageangelica root oil @ 0.39%
data pageboronia absolute @ 0.03%
data pagecassinia laevis flower oil australia @ 0.70%
data pagecassinia laevis leaf oil australia @ 1.30%
data pagecassis bud oil @ 0.00-0.52%
data pagegingergrass oil @ 0.04%
hop
data pagelaurel leaf oil turkey @ 0.10%
data pagemastic fruit oil @ 0.41%
data pagemastic leaf oil @ trace%
data pageoregano oil mexico @ 0.12%
data pageorthodon dianthera maxim. oil vietnam @ 1.40%
data pagephoebe oil brazil @ 1.08%
data pageplectranthus glandulosus hook f. leaf oil cameroon @ 0.10%
data pagesage oil albania @ 0.70%
data pagesage oil cuba @ 2.21%
data pagesage oil england @ 0.40%
data pagesage oil reunion @ 0.30%
data pagestachys recta l. oil serbia @ 3.80%



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